FMO DATABASE

FMODB ID: YY982

Calculation Name: 1EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P47123

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2053997.353731
FMO2-HF: Nuclear repulsion	1980100.649715
FMO2-HF: Total energy	-73896.704016
FMO2-MP2: Total energy	-74113.854034

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)

Summations of interaction energy for fragment #1(A:30:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.94	-12.124	0.33	-2.415	-2.729	-0.004

Interaction energy analysis for fragmet #1(A:30:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	32	ASN	0	-0.042	-0.033	3.699	-0.106	2.631	-0.013	-1.428	-1.295	0.006
4	A	33	ASN	0	-0.007	-0.028	6.345	0.191	0.191	0.000	0.000	0.000	0.000
5	A	34	LYS	1	0.930	0.961	9.348	1.251	1.251	0.000	0.000	0.000	0.000
6	A	35	GLU	-1	-0.895	-0.941	12.612	-0.251	-0.251	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.051	-0.020	15.388	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.932	-0.972	18.520	-0.201	-0.201	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.024	-0.018	20.418	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	39	TYR	0	-0.004	-0.052	23.720	0.027	0.027	0.000	0.000	0.000	0.000
11	A	40	GLY	0	-0.019	-0.012	27.484	0.022	0.022	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.023	0.019	25.143	0.012	0.012	0.000	0.000	0.000	0.000
13	A	42	ALA	0	-0.043	-0.008	26.036	0.017	0.017	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.026	-0.013	21.992	0.026	0.026	0.000	0.000	0.000	0.000
15	A	44	THR	0	-0.002	0.017	19.233	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	45	THR	0	0.007	-0.003	16.457	0.001	0.001	0.000	0.000	0.000	0.000
17	A	46	VAL	0	-0.049	-0.020	11.045	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	47	VAL	0	0.034	0.026	13.447	0.008	0.008	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.041	0.023	9.853	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	49	PRO	0	-0.038	-0.003	9.630	0.364	0.364	0.000	0.000	0.000	0.000
21	A	50	GLY	0	0.059	0.019	12.736	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	51	PHE	0	0.003	0.019	12.478	0.077	0.077	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.021	-0.010	16.655	0.048	0.048	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.736	-0.812	20.304	-0.422	-0.422	0.000	0.000	0.000	0.000
25	A	54	ALA	0	-0.001	-0.020	22.589	0.024	0.024	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.022	-0.001	25.076	0.037	0.037	0.000	0.000	0.000	0.000
27	A	56	THR	0	-0.082	-0.053	25.473	0.024	0.024	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.092	-0.053	26.423	0.020	0.020	0.000	0.000	0.000	0.000
29	A	58	ARG	1	0.823	0.893	29.360	0.341	0.341	0.000	0.000	0.000	0.000
30	A	59	GLU	-1	-0.920	-0.942	30.135	-0.216	-0.216	0.000	0.000	0.000	0.000
31	A	60	VAL	0	-0.019	-0.006	27.229	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	61	PRO	0	0.006	-0.006	29.611	0.013	0.013	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.883	-0.939	30.559	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	63	THR	0	-0.057	-0.031	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	64	GLN	0	-0.106	-0.063	26.636	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.786	-0.857	23.154	-0.328	-0.328	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.026	-0.025	22.566	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	67	TYR	0	-0.007	-0.017	18.366	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	68	VAL	0	-0.026	-0.019	19.293	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	69	ASN	0	-0.063	-0.028	13.447	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.066	-0.048	17.015	0.102	0.102	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.779	0.875	9.095	2.516	2.516	0.000	0.000	0.000	0.000
43	A	72	ARG	1	0.781	0.866	16.597	0.774	0.774	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.876	-0.948	16.441	-0.892	-0.892	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.914	-0.938	16.229	-0.746	-0.746	0.000	0.000	0.000	0.000
46	A	75	GLU	-1	-0.926	-0.954	13.939	-1.209	-1.209	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.916	-0.958	10.822	-1.376	-1.376	0.000	0.000	0.000	0.000
48	A	77	PHE	0	-0.064	-0.033	7.438	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.904	-0.954	3.048	-4.321	-3.761	0.046	-0.139	-0.467	-0.001
50	A	79	ASP	-1	-0.883	-0.942	2.738	-12.054	-10.710	0.299	-0.842	-0.801	-0.009
51	A	80	GLY	0	0.008	0.005	5.110	0.412	0.498	-0.001	-0.002	-0.083	0.000
52	A	81	LEU	0	-0.071	-0.041	6.488	0.867	0.867	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.004	-0.009	9.628	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.001	-0.013	12.819	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.016	-0.004	15.781	0.021	0.021	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.750	-0.846	13.204	-1.301	-1.301	0.000	0.000	0.000	0.000
57	A	86	SER	0	-0.022	-0.009	16.747	0.022	0.022	0.000	0.000	0.000	0.000
58	A	87	ILE	0	-0.022	-0.015	14.436	0.000	0.000	0.000	0.000	0.000	0.000
59	A	88	ILE	0	0.028	0.019	18.741	0.013	0.013	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.027	-0.008	20.157	0.005	0.005	0.000	0.000	0.000	0.000
61	A	90	ASP	-1	-0.752	-0.871	22.656	-0.217	-0.217	0.000	0.000	0.000	0.000
62	A	91	LEU	0	-0.065	-0.014	26.235	0.018	0.018	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.009	-0.001	28.522	0.005	0.005	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.887	-0.942	30.871	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	94	THR	0	-0.097	-0.071	32.220	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	95	VAL	0	-0.015	-0.001	31.532	0.002	0.002	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.906	-0.941	34.099	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	97	LYS	1	0.766	0.864	33.218	0.034	0.034	0.000	0.000	0.000	0.000
69	A	98	SER	0	-0.015	-0.022	33.432	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	99	ASP	-1	-0.851	-0.924	30.828	0.027	0.027	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.036	0.002	24.326	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.840	0.907	26.185	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.846	-0.927	27.663	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	103	ALA	0	-0.012	0.003	29.185	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	104	TRP	0	-0.022	-0.035	21.322	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.032	-0.030	26.650	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	106	PHE	0	-0.010	0.005	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	107	HIS	1	0.870	0.908	27.227	0.109	0.109	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.015	-0.002	24.036	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.854	-0.921	26.716	-0.136	-0.136	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.813	-0.901	29.843	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.041	-0.020	24.034	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.012	-0.030	26.508	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.956	-0.971	28.744	-0.121	-0.121	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.059	-0.014	29.386	0.005	0.005	0.000	0.000	0.000	0.000
86	A	115	ASN	0	-0.076	-0.031	27.236	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	116	GLY	0	-0.051	-0.026	31.212	0.002	0.002	0.000	0.000	0.000	0.000
88	A	117	THR	0	-0.019	-0.046	29.111	0.008	0.008	0.000	0.000	0.000	0.000
89	A	118	THR	0	-0.059	-0.039	32.135	0.006	0.006	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.864	0.936	30.213	0.094	0.094	0.000	0.000	0.000	0.000
91	A	120	TRP	0	-0.022	-0.023	25.233	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	121	GLU	-1	-0.919	-0.960	25.395	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.027	0.011	22.494	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	123	LEU	0	-0.046	-0.027	19.081	0.024	0.024	0.000	0.000	0.000	0.000
95	A	124	GLN	0	-0.033	-0.022	14.271	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.816	-0.890	18.851	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.813	-0.870	16.703	0.226	0.226	0.000	0.000	0.000	0.000
98	A	127	THR	0	-0.022	0.001	19.740	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.042	-0.022	17.065	0.044	0.044	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.022	-0.022	19.531	0.022	0.022	0.000	0.000	0.000	0.000
101	A	130	GLN	0	0.025	-0.007	22.688	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.003	0.002	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.002	0.003	24.856	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.925	0.982	18.914	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.016	0.006	21.200	0.046	0.046	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.011	-0.002	16.365	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.043	0.011	18.258	0.052	0.052	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.054	-0.002	14.184	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	138	VAL	0	-0.001	-0.001	18.389	0.050	0.050	0.000	0.000	0.000	0.000
110	A	139	MET	0	0.009	0.013	21.587	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	140	GLU	-1	-0.774	-0.835	23.814	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.033	-0.029	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.042	-0.021	29.581	0.010	0.010	0.000	0.000	0.000	0.000
114	A	143	ASN	0	0.066	0.023	32.001	0.007	0.007	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.957	0.971	34.461	0.134	0.134	0.000	0.000	0.000	0.000
116	A	145	TRP	0	-0.038	-0.011	33.995	0.011	0.011	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.024	-0.007	37.595	0.004	0.004	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.797	0.893	35.577	0.126	0.126	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.061	0.041	31.088	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.877	-0.925	29.178	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.091	-0.048	30.918	0.002	0.002	0.000	0.000	0.000	0.000
122	A	151	ALA	0	-0.041	-0.031	29.632	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	152	GLN	0	-0.049	-0.034	21.994	0.024	0.024	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.048	0.031	22.847	0.004	0.004	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.003	0.000	21.466	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	155	VAL	0	-0.015	0.001	17.657	0.045	0.045	0.000	0.000	0.000	0.000
127	A	156	ILE	0	0.018	-0.001	19.267	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	157	GLY	0	0.000	0.009	16.488	0.054	0.054	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.030	0.003	17.514	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.026	-0.011	17.880	0.046	0.046	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.020	0.021	19.990	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.025	-0.029	19.553	0.036	0.036	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.785	0.863	23.595	0.031	0.031	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.030	-0.004	25.102	0.020	0.020	0.000	0.000	0.000	0.000
135	A	164	THR	0	0.024	-0.015	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	165	GLN	0	-0.077	-0.032	31.729	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	166	PHE	0	-0.011	-0.022	30.562	0.002	0.002	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.872	-0.885	33.409	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	168	THR	0	0.024	0.012	28.870	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.760	-0.839	28.228	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	170	VAL	0	-0.008	-0.011	23.177	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	171	VAL	0	0.009	-0.003	23.563	0.013	0.013	0.000	0.000	0.000	0.000
143	A	172	ILE	0	-0.007	-0.001	17.614	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.011	-0.004	19.855	0.020	0.020	0.000	0.000	0.000	0.000
145	A	174	ILE	0	0.003	-0.006	14.064	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.019	-0.011	17.754	0.057	0.057	0.000	0.000	0.000	0.000
147	A	176	VAL	0	0.031	0.003	14.987	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.003	0.006	17.726	0.065	0.065	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.009	0.005	17.288	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.013	-0.009	17.556	0.051	0.051	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.963	0.967	20.192	0.292	0.292	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.858	-0.921	18.819	-0.458	-0.458	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.712	-0.803	14.691	-0.767	-0.767	0.000	0.000	0.000	0.000
154	A	183	ALA	0	0.043	0.023	18.638	0.037	0.037	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.115	-0.068	21.828	0.045	0.045	0.000	0.000	0.000	0.000
156	A	185	GLN	0	-0.020	-0.033	16.161	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	186	ALA	0	0.067	0.036	20.472	0.042	0.042	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.037	-0.012	21.458	0.028	0.028	0.000	0.000	0.000	0.000
159	A	188	ASN	0	-0.132	-0.070	23.279	0.034	0.034	0.000	0.000	0.000	0.000
160	A	189	LYS	1	0.890	0.930	23.161	0.056	0.056	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.852	-0.886	18.582	-0.104	-0.104	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.015	0.001	14.099	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	192	PRO	0	0.006	0.007	14.786	0.000	0.000	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.044	0.009	9.519	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.786	0.847	9.661	0.887	0.887	0.000	0.000	0.000	0.000
166	A	195	CYS	0	-0.017	-0.004	10.808	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	196	HIS	0	-0.012	0.000	7.505	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	197	ALA	0	-0.011	-0.009	6.983	0.135	0.135	0.000	0.000	0.000	0.000
169	A	198	VAL	0	0.043	0.014	7.983	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	199	TYR	0	-0.025	-0.032	10.952	0.056	0.056	0.000	0.000	0.000	0.000
171	A	200	GLN	0	-0.016	-0.006	4.263	0.892	0.981	-0.001	-0.004	-0.083	0.000
172	A	201	LEU	0	0.026	0.012	8.629	0.094	0.094	0.000	0.000	0.000	0.000
173	A	202	LEU	0	-0.017	0.004	9.565	0.174	0.174	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.012	-0.022	11.404	0.202	0.202	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.876	-0.922	7.683	-0.816	-0.816	0.000	0.000	0.000	0.000
176	A	205	MET	0	0.002	0.014	11.312	0.050	0.050	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.029	0.012	14.315	0.077	0.077	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.843	0.928	10.032	-0.236	-0.236	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.846	0.900	9.640	0.369	0.369	0.000	0.000	0.000	0.000
180	A	209	PHE	0	0.035	0.043	15.389	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	210	HIS	0	-0.074	-0.040	17.999	0.069	0.069	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.039	0.019	21.479	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	212	VAL	0	-0.052	-0.026	23.557	0.026	0.026	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.856	-0.911	26.092	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.014	-0.019	29.620	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.134	-0.069	31.440	0.000	0.000	0.000	0.000	0.000	0.000
187	A	216	LEU	0	0.000	0.008	28.529	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	217	PHE	0	-0.001	-0.006	28.024	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.035	-0.014	33.973	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)